WebMO Job Summary

379061: C6H15O(+1) protonated 3-methyl-3-pentanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H15O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -312.623658406 Hartree
ZPE 0.205132 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -312.408389 Hartree
Enthalpy -312.407445 Hartree
Free Energy -312.452340 Hartree
Cv 37.255 cal/mol-K
Entropy 94.491 cal/mol-K
Dipole Moment 2.6813 Debye
Server batch (390245)
CPU time 1635.7 sec

Geometry Sequence Energies

Step Energy  
0 -312.579624570  
1 -312.605679907  
2 -312.620709474  
3 -312.622194860  
4 -312.622925554  
5 -312.623501908  
6 -312.623596165  
7 -312.623620816  
8 -312.623633794  
9 -312.623637162  
10 -312.623642432  
11 -312.623649549  
12 -312.623657879  
13 -312.623658720  
14 -312.623658406  
15 -312.623658406  
16 -312.623658406  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.97635 0.13263675899
b 1.54564 0.05155700081
c 1.53395 0.05116706438

Partial Charges

Atom Symbol Charge
1 C -0.465831  
2 C -0.302852  
3 C 0.211128  
4 C -0.296785  
5 C -0.483121  
6 H 0.216629  
7 H 0.134318  
8 H 0.194495  
9 H 0.213665  
10 H 0.177379  
11 C -0.488755  
12 H 0.190578  
13 H 0.218234  
14 H 0.221309  
15 O -0.638677  
16 H 0.481731  
17 H 0.480643  
18 H 0.211533  
19 H 0.169527  
20 H 0.200947  
21 H 0.184441  
22 H 0.169464  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 86.6450 1.4520
2 A 101.0540 1.2233
3 A 173.3702 51.9163
4 A 187.8859 3.4744
5 A 216.9701 4.4680
6 A 241.8880 0.3860
7 A 253.2178 5.3557
8 A 300.2384 2.7703
9 A 333.6143 39.9962
10 A 336.0822 0.0979
11 A 350.3503 5.1223
12 A 410.0806 2.9524
13 A 449.5097 31.8419
14 A 522.3279 21.4946
15 A 720.8296 245.0281
16 A 750.6980 9.8857
17 A 772.1680 33.7365
18 A 797.4706 8.9710
19 A 860.7997 2.1329
20 A 921.8443 9.4868
21 A 970.5983 12.1691
22 A 1007.3772 2.3333
23 A 1023.9912 5.6502
24 A 1061.5562 1.9562
25 A 1101.5261 5.0833
26 A 1109.2306 0.6592
27 A 1156.8473 26.0102
28 A 1220.4796 37.5093
29 A 1276.7728 9.0410
30 A 1291.7875 3.3180
31 A 1355.2376 3.0271
32 A 1404.1534 4.6979
33 A 1408.5515 1.2966
34 A 1444.9430 28.1620
35 A 1454.8971 6.6434
36 A 1460.1578 1.1455
37 A 1485.4894 0.2939
38 A 1504.7768 3.6723
39 A 1508.7993 4.2031
40 A 1521.2206 13.6912
41 A 1522.9815 28.7416
42 A 1529.8470 10.3116
43 A 1538.8061 6.5157
44 A 1547.6416 12.6692
45 A 1680.2396 107.2961
46 A 3037.6768 24.5648
47 A 3039.5465 12.5192
48 A 3052.9237 10.3221
49 A 3070.8539 2.9567
50 A 3075.4228 2.7129
51 A 3076.0317 8.2084
52 A 3087.9197 5.8619
53 A 3124.9511 10.9777
54 A 3142.2199 2.8654
55 A 3145.6227 10.9309
56 A 3152.8312 7.1472
57 A 3158.1174 8.0151
58 A 3177.7066 2.0673
59 A 3612.4798 112.9059
60 A 3713.2733 157.3088
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

QED = W**5 (WHICH WAS WHAT WE WANTED)